! Pwscf input file created with ciftopw.py ! Compound: KSbS2 &control calculation = 'bands' prefix = 'KSbS2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 11.8895204659215743 celldm(2) = 1.0000000000000000 celldm(3) = 1.0912852774561668 celldm(4) = 0.3660669619928474 celldm(5) = 0.3660669619928474 celldm(6) = -0.0260717734663982 nat = 8 ntyp = 3 ecutwfc = 41.00000000 ecutrho = 278.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES K 39.0983 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 260 0.00000000 0.00000000 0.00000000 1.0 0.01212565 0.01212565 0.00120304 1.0 0.02425129 0.02425129 0.00240608 1.0 0.03637694 0.03637694 0.00360912 1.0 0.04850259 0.04850259 0.00481215 1.0 0.06062823 0.06062823 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